- Nonadiabatic dynamics for processes involving multiple avoided curve crossings: Double proton transfer and proton-coupled electron transfer
- Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational
- Nonadiabatic transition state theory and multiple potential energy surface molecular dynamics of infrequent events
- Theoretical Perspectives on Proton-Coupled Electron Transfer
- Theoretical Investigation of Large Kinetic Isotope Effects for Proton-Coupled Electron Transfer in Ruthenium Polypyridyl
- Theoretical Study of Electron, Proton, and Proton-Coupled Electron Transfer in Iron Bi-imidazoline Complexes
- Vibrational analysis for the nuclearelectronic orbital method Tzvetelin Iordanov and Sharon Hammes-Schiffer
- Current Topics Impact of Enzyme Motion on Activity
- Nuclear Quantum Effects and Enzyme Dynamics in Dihydrofolate Reductase Catalysis Pratul K. Agarwal, Salomon R. Billeter, and Sharon Hammes-Schiffer*
- Network of coupled promoting motions in enzyme catalysis
- Theoretical formulation for electron transfer coupled to multiple protons: Application to amidiniumcarboxylate interfaces
- Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer
- Combining Electronic Structure Methods with the Calculation of Hydrogen Vibrational Wavefunctions: Application to Hydride Transfer in Liver Alcohol Dehydrogenase
- Theoretical Study of Photoinduced Proton-Coupled Electron Transfer through Asymmetric Salt Bridges
- Improvement of the Internal Consistency in Trajectory Surface Hopping Jian-Yun Fang and Sharon Hammes-Schiffer*
- Comparison of surface hopping and mean field approaches for model proton transfer reactions
- Time-dependent self-consistent-field dynamics based on a reaction path Hamiltonian. II. Numerical tests
- Time-dependent self-consistent-field dynamics based on a reaction path Hamiltonian. I. Theory
- Proton-coupled electron transfer reactions in solution: Molecular dynamics with quantum transitions for model systems
- Multiconfigurational molecular dynamics with quantum transitions: Multiple proton transfer reactions
- Proton transfer in solution: Molecular dynamics with quantum transitions Sharon Hammes-Schiffer and John C. Tully
- A new formulation of the Hartree-Fock-Roothaan method for electronic structure calculations on crystals
- Ab initio and semiempirical methods for molecular dynamics simulations based on general Hartree-Fock theory
- Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations
- Computational Studies of the Mechanism for Proton and Hydride Transfer in Liver Alcohol Dehydrogenase
- Proton transport along water chains in an electric field Karen Drukker
- Derivation of rate expressions for nonadiabatic proton-coupled electron transfer reactions in solution
- The advantages of the general Hartree-Fock method for future computer simulation of materials
- FEATURE ARTICLE Mixed Quantum/Classical Dynamics of Hydrogen Transfer Reactions
- Development of a Potential Surface for Simulation of Proton and Hydride Transfer Reactions in Solution: Application to NADH Hydride Transfer
- Proton-Coupled Electron Transfer in DNA-Acrylamide Complexes Claudio Carra, Nedialka Iordanova, and Sharon Hammes-Schiffer*
- Multistate continuum theory for multiple charge transfer reactions in solution
- Partial multidimensional grid generation method for ecient calculation of nuclear wavefunctions
- Excited state dynamics with nonadiabatic transitions for model photoinduced proton-coupled electron transfer reactions
- Solvation and Hydrogen-Bonding Effects on Proton Wires Hele`ne Decornez, Karen Drukker, and Sharon Hammes-Schiffer*
- Molecular Dynamics Simulation of Proton-Coupled Electron Transfer in Solution Mark N. Kobrak and Sharon Hammes-Schiffer*
- Reaction Path Hamiltonian Analysis of Dynamical Solvent Effects for a Claisen Rearrangement and a Diels-Alder Reaction
- Hydride Transfer in Liver Alcohol Dehydrogenase: Quantum Dynamics, Kinetic Isotope Effects, and Role of Enzyme Motion
- Model Proton-Coupled Electron Transfer Reactions in Solution: Predictions of Rates, Mechanisms, and Kinetic Isotope Effects
- An analytical derivation of MC-SCF vibrational wave functions for the quantum dynamical simulation of multiple proton transfer
- Effect of Mutation on Enzyme Motion in Dihydrofolate James B. Watney, Pratul K. Agarwal, and Sharon Hammes-Schiffer*
- CHEMPHYSCHEM 2002, 3, 33 42 WILEY-VCH-Verlag GmbH, 69451 Weinheim, Germany, 2002 1439-4235/02/03/01 $ 17.50+.50/0 33 Comparison of Hydride, Hydrogen Atom, and
